[2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

C18H19NO5S — CID 2085621

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2cc3c(s2)CCC3)c1
InChIInChI=1S/C18H19NO5S/c1-22-12-6-7-14(23-2)13(9-12)19-17(20)10-24-18(21)16-8-11-4-3-5-15(11)25-16/h6-9H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyUFLBSPDMFHIDTP-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.05
Rot. Bonds6

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (PubChem CID 2085621) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
PubChem CID2085621
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2cc3c(s2)CCC3)c1
InChIInChI=1S/C18H19NO5S/c1-22-12-6-7-14(23-2)13(9-12)19-17(20)10-24-18(21)16-8-11-4-3-5-15(11)25-16/h6-9H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyUFLBSPDMFHIDTP-UHFFFAOYSA-N
XLogP3.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate (CID 2085621) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)c2cc3c(s2)CCC3)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
The InChIKey is UFLBSPDMFHIDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-22-12-6-7-14(23-2)13(9-12)19-17(20)10-24-18(21)16-8-11-4-3-5-15(11)25-16/h6-9H,3-5,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate is sourced from PubChem (CID 2085621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).